GENERAL INFO

Title: 000043944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1445.81069642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0830 -0.7433 -5.5749 6.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4847 -145.1687 -149.2297 -2.4606 15.6203 -2.2732

JOB |

Energies

Energy Value Units
SCF Done: -1445.81061823 Eh
Zero-point correction 0.350245 Eh
Thermal correction to Energy 0.373371 Eh
Thermal correction to Enthalpy 0.374315 Eh
Thermal correction to Gibbs Free Energy 0.295128 Eh
Sum of electronic and zero-point Energies -1445.460373 Eh
Sum of electronic and thermal Energies -1445.437247 Eh
Sum of electronic and thermal Enthalpies -1445.436303 Eh
Sum of electronic and thermal Free Energies -1445.515490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3664 1.0719 5.3002 6.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2411 -145.8459 -148.6284 1.1643 -15.2198 -0.3793

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